PubChemLite - Dichloro-fluoro-methyl-(4-methylpiperazin-1-yl)[?]one (C18H22FN3O4)

Structural Information

Molecular Formula

SMILES

C[C@H]1COC2=C3N1C=C(C(C3=CC(=C2N4CCN(CC4)C)F)O)C(=O)O

InChI

InChI=1S/C18H22FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10,16,23H,3-6,9H2,1-2H3,(H,24,25)/t10-,16?/m0/s1

InChIKey

DYVCCGANNVARCO-VQVVDHBBSA-N

Compound name

(2S)-7-fluoro-10-hydroxy-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	364.16670	190.3
[M+Na]+	386.14864	196.7
[M-H]-	362.15214	190.0
[M+NH4]+	381.19324	198.2
[M+K]+	402.12258	192.6
[M+H-H2O]+	346.15668	179.3
[M+HCOO]-	408.15762	194.5
[M+CH3COO]-	422.17327	196.9
[M+Na-2H]-	384.13409	189.3
[M]+	363.15887	186.1
[M]-	363.15997	186.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

364.16670

190.3

[M+Na]+

386.14864

196.7

[M-H]-

362.15214

190.0

[M+NH4]+

381.19324

198.2

[M+K]+

402.12258

192.6

[M+H-H2O]+

346.15668

179.3

[M+HCOO]-

408.15762

194.5

[M+CH3COO]-

422.17327

196.9

[M+Na-2H]-

384.13409

189.3

[M]+

363.15887

186.1

[M]-

363.15997

186.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Dichloro-fluoro-methyl-(4-methylpiperazin-1-yl)[?]one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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